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2,2-Dichloro-6-methoxy-3,4-dihydro-1(2H)-naphthalenone
COc1ccc2c(c1)CCC(C2=O)(Cl)Cl
InChI=1S/C11H10Cl2O2/c1-15-8-2-3-9-7(6-8)4-5-11(12,13)10(9)14/h2-3,6H,4-5H2,1H3
JKRGMRYSEGPNDT-UHFFFAOYSA-N
CSID:4406338, http://www.chemspider.com/Chemical-Structure.4406338.html (accessed 17:25, Jul 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.41 (Adapted Stein & Brown method) Melting Pt (deg C): 100.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000114 (Modified Grain method) Subcooled liquid VP: 0.000622 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 14.83 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.479E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -5.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4176 Biowin2 (Non-Linear Model) : 0.0285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9436 (months ) Biowin4 (Primary Survey Model) : 3.1258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3548 Biowin6 (MITI Non-Linear Model): 0.0583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3490 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0829 Pa (0.000622 mm Hg) Log Koa (Koawin est ): 9.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E-005 Octanol/air (Koa) model: 0.000778 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0013 Mackay model : 0.00289 Octanol/air (Koa) model: 0.0586 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.1017 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.463 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 300.2 Log Koc: 2.477 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.372 (BCF = 23.56) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 4.65E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.971E+004 hours (821.4 days) Half-Life from Model Lake : 2.152E+005 hours (8966 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0826 4.93 1000 Water 11.9 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 2.08 1.3e+004 0 Persistence Time: 1.96e+003 hr
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